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Chemical ID: 5896191

CCCCC(=O)Nc1ccc(c(c1)C(=O)NCCN(CC)CC)N2CCN(CC2)c3ccccc3OC

Chemical ID:

5896191

Name [?]:

N-(2-diethylaminoethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-pentanoylamino-benzamide

SMILES [?]:

CCCCC(=O)Nc1ccc(c(c1)C(=O)NCCN(CC)CC)N2CCN(CC2)c3ccccc3OC

InChi [?]:

InChI=1/C29H43N5O3/c1-5-8-13-28(35)31-23-14-15-25(24(22-23)29(36)30-16-17-32(6-2)7-3)33-18-20-34(21-19-33)26-11-9-10-12-27(26)37-4/h9-12,14-15,22H,5-8,13,16-21H2,1-4H3,(H,30,36)(H,31,35)

InChi Info:

AuxInfo=1/1/N:1,21,23,37,2,20,22,3,32,33,31,34,4,9,10,17,18,25,29,26,28,13,8,12,11,30,35,5,14,16,7,19,24,27,6,15,36/E:(2,3)(6,7)(18,19)(20,21)/rA:37nCCCCCONCCCCCCCONCCNCCCCNCCNCCCCCCCCOC/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s10;d11;d8s12;s12;d14;s14;s16;s17;s18;s19;s20;s19;s22;s11;s24;s25;s26;s27;s24s28;s27;s30;d31;s32;d33;d30s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₄₃N₅O₃
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	13.8968
Area:	825.564
Solvation:	-6.74234
Coulombic:	-65.9147

Bond Count [?]

All:	39
Single:	31
Double:	8
Rotors:	15
Chiral:	0
Rigid Segments:	12

Chemical Properties

Molecular Weight:	509.684
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	4.71
LogP (Chemaxon):	4.32

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value